[CP2K-user] [CP2K:6954] Use the LSD option for an odd number of electrons

[vasanth kumar]

Hi Scott.

I am facing the same problem and I added LCD as suggested by Zhendong. But, 
same error is being displayed. Can u tell exactly where it has to be added. 

I added it like below

&DFT
   CHARGE 0
  * LSD*
   MULTIPLICITY 1
   BASIS_SET_FILE_NAME GTH_BASIS_SETS
   POTENTIAL_FILE_NAME  GTH_POTENTIALS
   &QS
     EPS_DEFAULT 1.0E-7
   &END QS

On Saturday, 5 September 2015 at 21:55:14 UTC+5:30 sc... at gmail.com wrote:

> Hi Zhendong,
>
> Thanks for your suggestion.
> It's work.
>
> Rgds
> Alfred
>
> On Sat, Sep 5, 2015 at 8:16 PM, Zhendong Guo <zhe... at gmail.com> wrote:
>
>> Dear Alfred
>>     You make a very very small mistake. Nowadays, the total number of 
>> electrons in your system is  even. So should add "LSD"  command into your 
>> input file. Please Put "LSD" after "CHARGE -1". Everything will be fine. 
>> Best regards.
>> zhendong
>>
>> On Sat, Sep 5, 2015 at 12:53 PM, Kit Tang <sc... at gmail.com> wrote:
>>
>>> Dear Expert,
>>>
>>> I'm a newbie to CP2K, just started to learn about MD last week.
>>>
>>> I'm constructing an input for radical anion CO2. (single point 
>>> calculation)
>>> however, i got this error "Use the LSD option for an odd number of 
>>> electrons"
>>>
>>> &GLOBAL
>>>   PROJECT co2-6w
>>>   RUN_TYPE ENERGY_FORCE
>>>   PRINT_LEVEL LOW
>>> &END GLOBAL
>>> &FORCE_EVAL
>>> METHOD Quickstep
>>> &SUBSYS
>>> &KIND O
>>> ELEMENT O
>>> BASIS_SET TZV2P-MOLOPT-GTH
>>> POTENTIAL GTH-PBE-q6
>>> &END KIND 
>>> &KIND H
>>> ELEMENT H
>>> BASIS_SET TZV2P-MOLOPT-GTH
>>> POTENTIAL GTH-PBE-q1
>>> &END KIND
>>> &KIND C
>>> ELEMENT C
>>> BASIS_SET TZV2P-MOLOPT-GTH
>>> POTENTIAL GTH-PBE-q4
>>> &END KIND
>>> &CELL
>>> ABC 8.0 8.0 8.0
>>> &END CELL
>>> &COORD
>>> O                  2.29129800   -1.18830800   -0.47113100
>>> O                  0.36340100   -0.54189000   -2.11624300
>>> O                  0.11560000    2.06897400   -1.26425100
>>>   O                  0.18463600   -1.95825500    1.32803500
>>> O                  2.04036400    1.44194800    0.70523000
>>> O                 -0.12580300    0.67826100    2.29573900
>>> O                 -1.88449400   -1.21917500   -0.52771200
>>> O                 -2.10558400    0.92308900    0.18316900
>>> H                  1.60817400   -0.97433800   -1.16834000
>>>                  H                  2.98547000   -1.68509900   
>>> -0.90611900
>>>                  H                 -0.44547000   -0.87949700   
>>> -1.68917300
>>>                  H                  0.29416800    0.42859200   
>>> -1.99445000
>>>                  H                 -0.68834500    1.86302000   
>>> -0.75927800
>>>                  H                  0.83356900    2.02229400   
>>> -0.60641600
>>>                  H                  0.98596400   -1.83704500   
>>>  0.79754000
>>>                  H                 -0.54600000   -1.86021900   
>>>  0.69414700
>>>                  H                  1.36730700    1.25002700   
>>>  1.38629600
>>>                  H                  2.31400700    0.56982900   
>>>  0.38640600
>>>                  H                 -0.85915200    0.90354400   
>>>  1.70135400
>>>                  H                 -0.02622800   -0.28151100   
>>>  2.16433600 
>>>   C                 -2.47646900   -0.19279100   -0.17816500
>>> &END COORD
>>> &END SUBSYS
>>> &DFT
>>> BASIS_SET_FILE_NAME  /share/apps/cp2k/cp2k-2.6.1/data/BASIS_MOLOPT
>>> POTENTIAL_FILE_NAME  /share/apps/cp2k/cp2k-2.6.1/data/GTH_POTENTIALS
>>> MULTIPLICITY 2
>>> CHARGE -1
>>> &QS
>>> EPS_DEFAULT 1.0E-10
>>> &END QS
>>> &MGRID
>>> NGRIDS 4
>>> CUTOFF 280
>>> REL_CUTOFF 60
>>> &END MGRID
>>> &XC
>>> &XC_FUNCTIONAL PBE
>>> &END XC_FUNCTIONAL
>>> &END XC
>>> &SCF
>>> SCF_GUESS ATOMIC
>>> EPS_SCF 1.0E-7
>>> MAX_SCF 300
>>> &DIAGONALIZATION ON
>>> ALGORITHM STANDARD
>>> &END DIAGONALIZATION
>>> &MIXING T
>>> METHOD BROYDEN_MIXING
>>> ALPHA 0.4
>>> NBROYDEN 8
>>> &END MIXING
>>> &END SCF
>>> &END DFT
>>> &PRINT
>>> &FORCES ON
>>> &END FORCES
>>> &END PRINT
>>> &END FORCE_EVAL
>>>
>>> Im not sure if i did it correctly. Please correct me if i were wrong.
>>>
>>> Rgds
>>> Alfred
>>>
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>>
>>
>>
>> -- 
>> Zhendong Guo 
>> Phone: +41786943316
>> Email:  zhe... at gmail.com
>>             zhe... at epfl.ch
>> -------------------------------------------------------------------------------------------------
>>
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